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Molecule
Sodium (Ethylenediamine)Tetramethylenephosphonate
CAS: 22036-77-7 · C6H20N2NaO12P4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22036-77-7
- Molecular Formula
- C6H20N2NaO12P4
- Molecular Mass
- 459.11 g/mol
Identifiers
CAS Registry Number
22036-77-7
SMILES
O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O.[Na]
InChI Key
YIPHIVFATQTYEL-UHFFFAOYSA-N
InChI
InChI=1S/C6H20N2O12P4.Na/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);
Names and Synonyms
- Sodium (Ethylenediamine)Tetramethylenephosphonate Common Name
- Phosphonic acid, P,P′,P′′,P′′′-[1,2-ethanediylbis[nitrilobis(methylene)]]tetrakis-, sodium salt (1:?) Synonym
- Phosphonic acid, [ethylenebis(nitrilodimethylene)]tetra-, sodium salt Synonym
- Phosphonic acid, [1,2-ethanediylbis[nitrilobis(methylene)]]tetrakis-, sodium salt Synonym
- Sodium (ethylenediamine)tetramethylenephosphonate Synonym
- Sequion 30Na30 Synonym
- Ethylenediaminetetrakis(methylenephosphonic acid) sodium salt Synonym
- Sequion D 30 Synonym
- Briquest 422 Synonym
- Sodium EDTMPA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 459.11 g/mol | CAS Common Chemistry |
| 459.1140000000001 g/mol | RDKit | |
| 459.114 g/mol | RDKit | |
| 460.122 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H20N2O12P4.Na/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20); | CAS Common Chemistry |
| InChI Key | InChIKey=YIPHIVFATQTYEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium (ethylenediamine)tetramethylenephosphonate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 236.59999999999997 Ų | RDKit |
| 236.6 Ų | RDKit | |
| LogP | -2.2496000000000005 | RDKit |
| -2.2496 | RDKit | |
| Molar Refractivity | 86.8104 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 458.98643987999986 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 459.11 g/mol. Edit any field — others recompute live.
